Dataset
![molecular Image]()
Emodin
Chemical Info
| InChI | InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 |
|---|---|
| SMILES | Cc(c3)cc(c(=O)1)c(c(O)3)c(=O)c(c(O)2)c(cc(O)c2)1 |
| InChI Key | RHMXXJGYXNZAPX-UHFFFAOYSA-N |
| Molecular Formula | C15H10O5 |
| Exact Mass | 270.053 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | |
| License URL | https://creativecommons.org/licenses/by-nc/4.0 |
| Source | https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00059 |
| Version | |
| Author | |
| Maintainer | |
| Language | |
| MetadataCreated | 2024-01-11T16:37:41.428734 |
| MetadataModified | 2024-01-11T16:37:41.654768 |
| MetadataPublished | 2016-01-19 |
| Field | Value |
|---|---|
| Measurement Technique | liquid chromatography-mass spectrometry |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| CHEMBL289277 | ChEMBL |
| DB07715 | DrugBank |
| C10343 | KEGG Ligand |
| EMO | PDBe |
| 12015057 | PubChem: Drugs of the Future |
| 509347 | eMolecules |
| 3220 | PubChem |
| 60015844 | NMRShiftDB |
| PD001535 | ProbesDrugs |
| KA46RNI6HN | FDA SRS |
| 14848365 | PubChem: Thomson Pharma |
| 518-82-1 | ACToR |
| Emodin | Selleck |
| LSM-18994 | LINCS |
| ETANIY | CCDC |
| SCHEMBL177689 | SureChEMBL |
| 42223 | ChEBI |
| MCULE-1083063386 | Mcule |
| J6.587K | Nikkaji |
| 3072 | Brenda |
| MTBLC42223 | Metabolights |
| 37045 | Brenda |
| 14293 | Brenda |
| 78965 | Brenda |
| HMDB0035214 | Human Metabolome Database |
| CB2258856 | ChemicalBook |
| ZINC000003824868 | ZINC |
| 11318 | BindingDB |
| LMPK13040008 | LipidMaps |
| DTXSID5025231 | EPA CompTox Dashboard |
| HY-14393 | MedChemExpress |
| The data in this table is sourced from UniChem at EBI. | |